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{
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"results": [
{
"id": "mp-753283",
"created_at": "2022-09-04T14:41:35.807665Z",
"structure_string": "Li12 Ni2 O2 F12\n1.0\n-0.000021 -2.052994 -2.052999\n14.450865 -0.000013 -2.052831\n0.000049 -4.105982 4.105990\nLi Ni O F\n12 2 2 12\ndirect\n0.427326 0.145342 0.286337 Li\n0.427327 0.145342 0.786338 Li\n0.572671 0.854657 0.713665 Li\n0.572672 0.854657 0.213664 Li\n0.855205 0.289569 0.572396 Li\n0.855205 0.289570 0.072397 Li\n0.144793 0.710429 0.427605 Li\n0.144792 0.710429 0.927604 Li\n0.285340 0.429319 0.357330 Li\n0.285342 0.429319 0.857328 Li\n0.714656 0.570680 0.642672 Li\n0.714657 0.570680 0.142673 Li\n0.000021 0.000003 0.499989 Ni\n0.000003 0.000010 0.999990 Ni\n0.499990 0.000001 0.249999 O\n0.500007 0.999999 0.750003 O\n0.925112 0.149775 0.537445 F\n0.925103 0.149775 0.037440 F\n0.074886 0.850224 0.462557 F\n0.074898 0.850224 0.962561 F\n0.355640 0.288743 0.322180 F\n0.355640 0.288743 0.822180 F\n0.644357 0.711256 0.677822 F\n0.644359 0.711256 0.177822 F\n0.785247 0.429558 0.607376 F\n0.785249 0.429559 0.107376 F\n0.214751 0.570440 0.392625 F\n0.214750 0.570441 0.892625 F\n",
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"formula_full": "Li12 Ni2 O2 F12",
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"spacegroup": 139
},
{
"id": "mp-1264059",
"created_at": "2022-09-04T14:41:35.814144Z",
"structure_string": "Mg4 V4 Si4 O20\n1.0\n3.201936 -0.025459 -4.357347\n2.734056 -6.421256 -0.161098\n-6.436527 -6.562508 -4.183583\nMg V Si O\n4 4 4 20\ndirect\n0.545104 0.871496 0.324384 Mg\n0.045357 0.371600 0.824354 Mg\n0.494082 0.023745 0.680337 Mg\n0.994826 0.522613 0.180201 Mg\n0.988395 0.993679 0.494552 V\n0.511553 0.978078 0.006571 V\n0.488409 0.493643 0.994603 V\n0.011361 0.478333 0.506471 V\n0.475109 0.604675 0.652335 Si\n0.975121 0.104576 0.152322 Si\n0.517254 0.395868 0.346409 Si\n0.017329 0.895952 0.846368 Si\n0.270972 0.462018 0.657068 O\n0.770601 0.962346 0.157090 O\n0.629553 0.167825 0.486110 O\n0.129616 0.668004 0.986063 O\n0.371764 0.829891 0.508315 O\n0.872303 0.329951 0.008388 O\n0.713262 0.545404 0.347594 O\n0.213341 0.045477 0.847592 O\n0.468653 0.352229 0.199999 O\n0.968800 0.852209 0.700020 O\n0.271814 0.966520 0.152350 O\n0.771876 0.466932 0.652272 O\n0.720404 0.029409 0.851172 O\n0.220307 0.529311 0.351136 O\n0.497001 0.681520 0.788034 O\n0.997259 0.181325 0.288044 O\n0.123663 0.194755 0.551068 O\n0.623778 0.694726 0.051090 O\n0.890071 0.797685 0.448774 O\n0.390188 0.297646 0.949033 O\n",
"nsites": 32,
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"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-V",
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"density_atomic": 0.0939557048504656,
"volume": 340.58602456263117,
"volume_molar": 6.4095530650155705,
"formula_full": "Mg4 V4 Si4 O20",
"formula_reduced": "MgVSiO5",
"formula_anonymous": "ABCD5",
"energy": -256.34025184,
"energy_per_atom": -8.01063287,
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"band_gap": 1.3076999999999996,
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"is_magnetic": true,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.987000Z",
"spacegroup": 1
},
{
"id": "mp-1226034",
"created_at": "2022-09-04T14:41:35.815450Z",
"structure_string": "Co4 W1\n1.0\n-1.855166 -1.855166 0.000000\n0.000000 1.855166 -1.855166\n7.202335 -5.347169 -5.347169\nCo W\n4 1\ndirect\n0.809691 0.404845 0.214536 Co\n0.602493 0.801246 0.403739 Co\n0.397507 0.198754 0.596261 Co\n0.190309 0.595155 0.785464 Co\n0.000000 0.000000 0.000000 W\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Co-W",
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"volume": 61.59392154801951,
"volume_molar": 7.418545310451411,
"formula_full": "Co4 W1",
"formula_reduced": "Co4W",
"formula_anonymous": "AB4",
"energy": -40.3218682,
"energy_per_atom": -8.06437364,
"energy_above_hull": null,
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"energy_uncorrected": -40.3218682,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:27.912000Z",
"spacegroup": 166
},
{
"id": "mp-1216426",
"created_at": "2022-09-04T14:41:35.816203Z",
"structure_string": "U1 Al7 Ga1 Fe4\n1.0\n0.000000 0.000000 5.130851\n-4.358868 4.371035 2.565425\n-4.358868 -4.371035 -2.565425\nU Al Ga Fe\n1 7 1 4\ndirect\n0.000000 0.001247 0.001247 U\n0.497593 0.999093 0.497285 Al\n0.000598 0.999093 0.497285 Al\n0.502407 0.497285 0.999093 Al\n0.999402 0.497285 0.999093 Al\n0.645471 0.352494 0.643435 Al\n0.354529 0.643435 0.352494 Al\n0.000000 0.358717 0.358717 Al\n0.000000 0.647258 0.647258 Ga\n0.700795 0.796758 0.198348 Fe\n0.299205 0.198348 0.796758 Fe\n0.500000 0.794702 0.794702 Fe\n0.500000 0.214286 0.214286 Fe\n",
"nsites": 13,
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"elements": [
"U",
"Al",
"Ga",
"Fe"
],
"chemical_system": "Al-Fe-Ga-U",
"density": 6.115131640332826,
"density_atomic": 0.06649147272405169,
"volume": 195.51379248210822,
"volume_molar": 9.057012144989887,
"formula_full": "U1 Al7 Ga1 Fe4",
"formula_reduced": "UAl7GaFe4",
"formula_anonymous": "ABC4D7",
"energy": -76.69201777,
"energy_per_atom": -5.899385982307693,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.819000Z",
"spacegroup": 44
},
{
"id": "mp-771235",
"created_at": "2022-09-04T14:41:36.053212Z",
"structure_string": "Cs4 La12 O20\n1.0\n3.800080 0.000000 0.000000\n0.000000 10.951946 0.000000\n0.000000 0.000000 18.682729\nCs La O\n4 12 20\ndirect\n0.750000 0.031160 0.625835 Cs\n0.250000 0.468840 0.125835 Cs\n0.750000 0.531160 0.874165 Cs\n0.250000 0.968840 0.374165 Cs\n0.750000 0.111409 0.164128 La\n0.250000 0.154150 0.989141 La\n0.750000 0.184651 0.816790 La\n0.250000 0.315349 0.316790 La\n0.750000 0.345850 0.489141 La\n0.250000 0.388591 0.664128 La\n0.750000 0.611409 0.335872 La\n0.250000 0.654150 0.510859 La\n0.750000 0.684651 0.683210 La\n0.250000 0.815349 0.183210 La\n0.750000 0.845850 0.010859 La\n0.250000 0.888591 0.835872 La\n0.750000 0.023248 0.920439 O\n0.250000 0.069817 0.771283 O\n0.250000 0.192787 0.214263 O\n0.750000 0.225189 0.052233 O\n0.750000 0.229802 0.384767 O\n0.250000 0.270198 0.884767 O\n0.250000 0.274811 0.552233 O\n0.750000 0.307213 0.714263 O\n0.750000 0.430183 0.271283 O\n0.250000 0.476752 0.420439 O\n0.750000 0.523248 0.579561 O\n0.250000 0.569817 0.728717 O\n0.250000 0.692787 0.285737 O\n0.750000 0.725189 0.447767 O\n0.750000 0.729802 0.115233 O\n0.250000 0.770198 0.615233 O\n0.250000 0.774811 0.947767 O\n0.750000 0.807213 0.785737 O\n0.750000 0.930183 0.228717 O\n0.250000 0.976752 0.079561 O\n",
"nsites": 36,
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"elements": [
"Cs",
"La",
"O"
],
"chemical_system": "Cs-La-O",
"density": 5.378516077866317,
"density_atomic": 0.04629969745959527,
"volume": 777.5428777135403,
"volume_molar": 13.00686849035113,
"formula_full": "Cs4 La12 O20",
"formula_reduced": "CsLa3O5",
"formula_anonymous": "AB3C5",
"energy": -284.48341731,
"energy_per_atom": -7.9023171475,
"energy_above_hull": null,
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"energy_uncorrected": -270.74341731,
"band_gap": 3.3658999999999994,
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"updated_at": "2021-11-28T01:35:28.745000Z",
"spacegroup": 62
},
{
"id": "mp-21195",
"created_at": "2022-09-04T14:41:36.513466Z",
"structure_string": "Gd1 Al8 Cr4\n1.0\n-4.476173 4.476173 2.521775\n4.476173 -4.476173 2.521775\n4.476173 4.476173 -2.521775\nGd Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.722587 0.500000 0.222587 Al\n0.500000 0.722587 0.222587 Al\n0.500000 0.277413 0.777413 Al\n0.277413 0.500000 0.777413 Al\n0.661798 0.000000 0.661798 Al\n0.338202 0.000000 0.338202 Al\n0.000000 0.338202 0.338202 Al\n0.000000 0.661798 0.661798 Al\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n",
"nsites": 13,
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"elements": [
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"Al",
"Cr"
],
"chemical_system": "Al-Cr-Gd",
"density": 4.774303094870365,
"density_atomic": 0.06432255685004501,
"volume": 202.10639372291843,
"volume_molar": 9.362408857656886,
"formula_full": "Gd1 Al8 Cr4",
"formula_reduced": "Gd(Al2Cr)4",
"formula_anonymous": "AB4C8",
"energy": -85.34770016,
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"updated_at": "2021-11-28T01:35:31.291000Z",
"spacegroup": 139
},
{
"id": "mp-1175051",
"created_at": "2022-09-04T14:41:35.829513Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.430505 2.626627 0.000000\n-1.430505 2.626627 0.000000\n0.000000 1.249208 29.691232\nLi Mn Co O\n7 2 3 12\ndirect\n0.332017 0.332017 0.917721 Li\n0.988941 0.988941 0.745710 Li\n0.676492 0.676492 0.583393 Li\n0.336078 0.336078 0.416765 Li\n0.999013 0.999013 0.250815 Li\n0.670121 0.670121 0.085839 Li\n0.334950 0.334950 0.666074 Li\n0.001562 0.001562 0.000611 Mn\n0.662853 0.662853 0.834420 Mn\n0.002045 0.002045 0.498260 Co\n0.667723 0.667723 0.333411 Co\n0.333012 0.333012 0.167767 Co\n0.641224 0.641224 0.961422 O\n0.315686 0.315686 0.798334 O\n0.000145 0.000145 0.622811 O\n0.667869 0.667869 0.459225 O\n0.315011 0.315011 0.296862 O\n0.006189 0.006189 0.129243 O\n0.016397 0.016397 0.873004 O\n0.666794 0.666794 0.709479 O\n0.328581 0.328581 0.534519 O\n0.018759 0.018759 0.369440 O\n0.658982 0.658982 0.205879 O\n0.359556 0.359556 0.038996 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -154.65668584,
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"updated_at": "2021-11-28T01:35:31.485000Z",
"spacegroup": 8
},
{
"id": "mp-568088",
"created_at": "2022-09-04T14:41:35.873969Z",
"structure_string": "Yb56 Mn4 Sb44\n1.0\n14.300029 0.039785 -7.499862\n-9.080606 13.302850 -1.147661\n0.027157 -0.039785 16.147384\nYb Mn Sb\n56 4 44\ndirect\n0.644170 0.394170 0.250000 Yb\n0.729517 0.566734 0.477209 Yb\n0.770483 0.022791 0.933266 Yb\n0.144170 0.750000 0.894170 Yb\n0.383235 0.598193 0.129137 Yb\n0.089525 0.066734 0.337217 Yb\n0.853983 0.980134 0.377657 Yb\n0.229517 0.752308 0.162783 Yb\n0.897523 0.873848 0.019866 Yb\n0.397523 0.519866 0.373848 Yb\n0.602477 0.622343 0.976325 Yb\n0.270483 0.337217 0.747692 Yb\n0.383235 0.285042 0.254097 Yb\n0.270483 0.433266 0.522791 Yb\n0.102477 0.476325 0.122343 Yb\n0.855830 0.250000 0.105830 Yb\n0.910475 0.933266 0.662783 Yb\n0.410475 0.747692 0.977209 Yb\n0.355830 0.250000 0.605830 Yb\n0.089525 0.522791 0.752308 Yb\n0.897523 0.523675 0.877657 Yb\n0.030945 0.745903 0.629137 Yb\n0.146017 0.019866 0.622343 Yb\n0.646017 0.023675 0.126152 Yb\n0.144170 0.894170 0.250000 Yb\n0.589525 0.252308 0.022791 Yb\n0.883235 0.629137 0.098193 Yb\n0.770483 0.247692 0.837217 Yb\n0.410475 0.162783 0.433266 Yb\n0.397523 0.377657 0.023675 Yb\n0.030945 0.785042 0.401807 Yb\n0.146017 0.626152 0.523675 Yb\n0.589525 0.837217 0.566734 Yb\n0.853983 0.373848 0.476325 Yb\n0.644170 0.750000 0.394170 Yb\n0.602477 0.480134 0.626152 Yb\n0.530945 0.901807 0.285042 Yb\n0.855830 0.105830 0.750000 Yb\n0.102477 0.126152 0.980134 Yb\n0.116765 0.245903 0.214958 Yb\n0.969055 0.254097 0.370863 Yb\n0.729517 0.662783 0.252308 Yb\n0.910475 0.477209 0.247692 Yb\n0.530945 0.129137 0.245903 Yb\n0.353983 0.976325 0.873848 Yb\n0.969055 0.214958 0.598193 Yb\n0.229517 0.977209 0.066734 Yb\n0.469055 0.870863 0.754097 Yb\n0.616765 0.714958 0.745903 Yb\n0.616765 0.401807 0.870863 Yb\n0.469055 0.098193 0.714958 Yb\n0.355830 0.605830 0.750000 Yb\n0.646017 0.122343 0.519866 Yb\n0.353983 0.877657 0.480134 Yb\n0.883235 0.754097 0.785042 Yb\n0.116765 0.370863 0.901807 Yb\n0.750000 0.875000 0.125000 Mn\n0.250000 0.125000 0.875000 Mn\n0.750000 0.375000 0.625000 Mn\n0.250000 0.625000 0.375000 Mn\n0.884591 0.307814 0.701634 Sb\n0.106181 0.423223 0.307814 Sb\n0.606181 0.807814 0.923223 Sb\n0.520901 0.510450 0.260450 Sb\n0.343414 0.322506 0.427127 Sb\n0.750000 0.989550 0.510450 Sb\n0.250000 0.010450 0.489550 Sb\n0.604622 0.083713 0.927127 Sb\n0.656586 0.479092 0.083713 Sb\n0.384591 0.682958 0.576777 Sb\n0.606181 0.298366 0.682958 Sb\n0.104622 0.427127 0.583713 Sb\n0.479099 0.489550 0.739550 Sb\n0.884591 0.076777 0.182958 Sb\n0.893819 0.817042 0.201634 Sb\n0.843414 0.927127 0.822506 Sb\n0.395378 0.916287 0.072873 Sb\n0.250000 0.875000 0.625000 Sb\n0.395378 0.979092 0.322506 Sb\n0.604622 0.020908 0.677494 Sb\n0.106181 0.182958 0.798366 Sb\n0.115409 0.923223 0.817042 Sb\n0.384591 0.201634 0.807814 Sb\n0.615409 0.317042 0.423223 Sb\n0.393819 0.701634 0.317042 Sb\n0.615409 0.798366 0.192186 Sb\n0.250000 0.739550 0.760450 Sb\n0.750000 0.625000 0.875000 Sb\n0.656586 0.677494 0.572873 Sb\n0.750000 0.125000 0.375000 Sb\n0.893819 0.576777 0.692186 Sb\n0.750000 0.260450 0.239550 Sb\n0.895378 0.822506 0.479092 Sb\n0.156586 0.072873 0.177494 Sb\n0.393819 0.192186 0.076777 Sb\n0.104622 0.177494 0.520908 Sb\n0.156586 0.583713 0.979092 Sb\n0.843414 0.416287 0.020908 Sb\n0.895378 0.572873 0.416287 Sb\n0.250000 0.375000 0.125000 Sb\n0.115409 0.692186 0.298366 Sb\n0.020901 0.760450 0.010450 Sb\n0.979099 0.239550 0.989550 Sb\n0.343414 0.520908 0.916287 Sb\n",
"nsites": 104,
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"elements": [
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],
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"density": 8.239477023911801,
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"volume": 3076.9146522262795,
"volume_molar": 17.816935713666446,
"formula_full": "Yb56 Mn4 Sb44",
"formula_reduced": "Yb14MnSb11",
"formula_anonymous": "AB11C14",
"energy": -413.89894452,
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